Vibrational Frequencies calculated at B2PLYP=FULL/6-31G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Σ |
3525 |
3525 |
88.60 |
|
|
|
2 |
Σ |
2171 |
2171 |
16.03 |
|
|
|
3 |
Σ |
605 |
605 |
1.55 |
|
|
|
4 |
Π |
690 |
690 |
39.36 |
|
|
|
4 |
Π |
690 |
690 |
39.36 |
|
|
|
5 |
Π |
377 |
377 |
6.67 |
|
|
|
5 |
Π |
377 |
377 |
6.67 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4217.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4217.4 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.